Navigation

HEAS Data Platform · Materials Science Database

Pa3Co7P4

Alexandria ALEX

Alex-ID: agm005705381 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Co7P4
Alex-ID
agm005705381
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.40
ų
Cell a
3.7803
Å
Cell b
7.5574
Å
Cell c
7.5693
Å
α angle
71.79
°
β angle
75.54
°
γ angle
75.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Co7P4
Pa
3.00 · 21.4%
Co
7.00 · 50.0%
P
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.8154
eV/atom
Corrected total energy
-111.4173
eV
Raw total energy
-111.4173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.7256
Total magnetisation
0.0474
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

PaCo5P2 PaCoP

Computed at

2023-06-29 17:13:15.518119

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705381).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005705381
data_agm005705381
_cell_length_a     3.78032
_cell_length_b     7.55741
_cell_length_c     7.56929
_cell_angle_alpha  71.79416
_cell_angle_beta   75.53940
_cell_angle_gamma  75.51618
_cell_volume       195.40499
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.32501 0.17992 0.17005 1.00000
  Pa2 Pa 0.67499 0.82008 0.82995 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.30440 0.85349 0.53772 1.00000
  Co2 Co 0.49317 0.22680 0.78686 1.00000
  Co3 Co 0.83098 0.40925 0.92878 1.00000
  Co4 Co 0.69560 0.14651 0.46228 1.00000
  Co5 Co 0.16902 0.59075 0.07122 1.00000
  Co6 Co 0.00000 0.00000 0.00000 1.00000
  Co7 Co 0.50683 0.77320 0.21314 1.00000
  P1 P 0.65830 0.45564 0.22775 1.00000
  P2 P 0.34169 0.54436 0.77225 1.00000
  P3 P 0.88929 0.88686 0.33455 1.00000
  P4 P 0.11071 0.11314 0.66545 1.00000
Get direct link